schrodinger.application.jaguar.gui.tabs.scf_tab module¶
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class
schrodinger.application.jaguar.gui.tabs.scf_tab.
ScfTab
(parent, input_selector=None)¶ Bases:
schrodinger.application.jaguar.gui.tabs.base_tab.BaseTab
This is the basic SCF tab that is used for majority of tasks.
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ACCURACY_LEVELS
= OrderedDict([('Quick', 3), ('Accurate', 2), ('Ultrafine', 1), ('Fully analytic', 'FULLY_ANALYTIC_ACCURACY')])¶
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CONVERGENCE_SCHEME_OPTS
= OrderedDict([('DIIS', 1), ('OCBSE', 3), ('GVB - DIIS', 4)])¶
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FULLY_ANALYTIC_ACCURACY
= 'FULLY_ANALYTIC_ACCURACY'¶
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HELP_TOPIC
= 'JAGUAR_TOPIC_SCF_FOLDER'¶
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INCLUDE_USE_CONSISTENT_ORBITALS_CB
= False¶
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INITIAL_GUESS_OPTS
= OrderedDict([('Atomic overlap', 10), ('Atomic density', 11), ('Core Hamiltonian', 0), ('Ligand field theory', 25), ('Ligand field theory with d-d repulsion', 30)])¶
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LOCALIZATION_METHODS
= OrderedDict([('None', 0), ('Pipek-Mezey', 2), ('Boys', 1), ('Pipek-Mezey (alt)', 3)])¶
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NAME
= 'SCF'¶
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THERMAL_SMEARING_OPTS
= OrderedDict([('None', 0), ('FON', 1), ('pFON', 2)])¶
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UI_MODULES
= (<module 'schrodinger.application.jaguar.gui.ui.scf_tab_ui' from '/scr/buildbot/savedbuilds/2017-4/NB/build-152/internal/lib/python2.7/site-packages/schrodinger/application/jaguar/gui/ui/scf_tab_ui.pyc'>,)¶
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getAccuracyAndInitialGuessKeywords
()¶ Get the accuracy and initial guess keywords
Returns: A dictionary of keywords Return type: dict
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getConvergenceCriteriaKeywords
()¶ Get keywords from the Convergence criteria frame
Returns: A dictionary of keywords Return type: dict
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getConvergenceMethodsKeywords
()¶ Get keywords from the Convergence methods frame
Returns: A dictionary of keywords Return type: dict
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getMmJagKeywords
()¶
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getOrbitalsKeywords
()¶ Get keywords from the Orbitals frame
Returns: A dictionary of keywords Return type: dict
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loadAccuracyAndInitialGuessSettings
(jag_input)¶ Load the accuracy and initial guess settings.
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to load
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loadConvergenceCriteriaSettings
(jag_input)¶ Load settings into the Convergence criteria frame
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to load
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loadConvergenceMethodsSettings
(jag_input)¶ Load settings into the Convergence methods frame
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to load
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loadOrbitalsSettings
(jag_input)¶ Load settings into the Orbitals frame
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to load
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loadSettings
(jag_input)¶
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setup
()¶ Common setup for all SCF tabs.
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thermalSmearingChanged
(index)¶ This function is used to enable or disable initial temperature widgets depending on thermal smearing method.
Parameters: index (int) – thermal smearing combo box index (0 is ‘None’)
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class
schrodinger.application.jaguar.gui.tabs.scf_tab.
ScfTabConsistentOrbitals
(parent, input_selector=None)¶ Bases:
schrodinger.application.jaguar.gui.tabs.scf_tab.ScfTab
This tab is used for SPE and Optimizations tasks and includes the “Use consistent orbital sets when all input structures are isomers” check box
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INCLUDE_USE_CONSISTENT_ORBITALS_CB
= True¶
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isUseConsistentOrbitalsChecked
()¶
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reset
()¶
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class
schrodinger.application.jaguar.gui.tabs.scf_tab.
ScfTabIGO
(parent, input_selector=None)¶ Bases:
schrodinger.application.jaguar.gui.tabs.scf_tab.ScfTab
This tab is used for ‘Initial Guess Only’ task.
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getMmJagKeywords
()¶
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loadSettings
(jag_input)¶
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setup
()¶
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